5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen

C₅₃H₆₁N₉O₈S₂ — CID 161054410

About 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen

5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen (PubChem CID 161054410) has the molecular formula C₅₃H₆₁N₉O₈S₂ and a molecular weight of 1016.26 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen.

Molecular Properties

• Compound Name: 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen
• PubChem CID: 161054410
• Molecular Formula: C₅₃H₆₁N₉O₈S₂
• Molecular Weight: 1016.26 g/mol
• Exact Mass: 1015.41
• IUPAC Name: 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen
• SMILES: C.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4C(=O)c5ccccc5C4CCO)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(OCCN(C)C)ccc5C4=O)c3n2)cc1.[H][H].[H][H]
• InChI: InChI=1S/C27H29N5O4S.C25H24N4O4S.CH4.2H2/c1-17(2)37(34,35)21-8-5-18(6-9-21)23-14-28-26-25(30-23)24(15-29-26)32-16-19-13-20(36-12-11-31(3)4)7-10-22(19)27(32)33;1-15(2)34(32,33)17-9-7-16(8-10-17)20-13-26-24-23(28-20)22(14-27-24)29-21(11-12-30)18-5-3-4-6-19(18)25(29)31;;;/h5-10,13-15,17H,11-12,16H2,1-4H3,(H,28,29);3-10,13-15,21,30H,11-12H2,1-2H3,(H,26,27);1H4;2*1H
• InChIKey: UCOAAWAWAQXXAY-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 224.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.26
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen?

The IUPAC name of 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen (CID 161054410) is 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen.

What is the SMILES notation for 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen?

The canonical SMILES for 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen is C.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4C(=O)c5ccccc5C4CCO)c3n2)cc1.CC(C)S(=O)(=O)c1ccc(-c2cnc3[nH]cc(N4Cc5cc(OCCN(C)C)ccc5C4=O)c3n2)cc1.[H][H].[H][H].

What is the InChIKey of 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen?

The InChIKey is UCOAAWAWAQXXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S.C25H24N4O4S.CH4.2H2/c1-17(2)37(34,35)21-8-5-18(6-9-21)23-14-28-26-25(30-23)24(15-29-26)32-16-19-13-20(36-12-11-31(3)4)7-10-22(19)27(32)33;1-15(2)34(32,33)17-9-7-16(8-10-17)20-13-26-24-23(28-20)22(14-27-24)29-21(11-12-30)18-5-3-4-6-19(18)25(29)31;;;/h5-10,13-15,17H,11-12,16H2,1-4H3,(H,28,29);3-10,13-15,21,30H,11-12H2,1-2H3,(H,26,27);1H4;2*1H.

What are the key properties of 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen?

5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen has a molecular weight of 1016.26 g/mol, XLogP of 8.93, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(dimethylamino)ethoxy]-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;3-(2-hydroxyethyl)-2-[2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]-3H-isoindol-1-one;methane;molecular hydrogen is sourced from PubChem (CID 161054410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161054410 — identifiers, structure, computed properties (public domain)

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